A preconditioning scheme for Minimum Energy Path finding methods

TL;DR

This paper introduces a preconditioning scheme and adaptive timestep algorithm that significantly accelerates the computation of minimum energy paths in molecular simulations, improving efficiency over traditional methods.

Contribution

The authors develop a novel preconditioning approach combined with adaptive timestep selection to enhance transition path finding methods like nudged elastic band and string methods.

Findings

Reduced computational cost in transition path calculations

Effective in models with interatomic potentials and DFT

Improved convergence speed in vacancy and dislocation migration simulations

Abstract

Popular methods for identifying transition paths between energy minima, such as the nudged elastic band and string methods, typically do not incorporate potential energy curvature information, leading to slow relaxation to the minimum energy path for typical potential energy surfaces encountered in molecular simulation. We propose a preconditioning scheme which, combined with a new adaptive timestep selection algorithm, substantially reduces the computational cost of transition path finding algorithms. We demonstrate the improved performance of our approach in a range of examples including vacancy and dislocation migration modelled with both interatomic potentials and density functional theory.